9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O4S — CID 155825627

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CCN(Cc4ccsc4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4S.2C2HF3O2/c1-20-10-17(9-19-20)12-21-6-2-4-18(14-21)5-7-22(15-18)11-16-3-8-23-13-16;2*3-2(4,5)1(6)7/h3,8-10,13H,2,4-7,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyZRLDJKZAVVOUAZ-UHFFFAOYSA-N
MW558.55 g/mol
LogP4.24
Rot. Bonds4

About 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825627) has the molecular formula C22H28F6N4O4S and a molecular weight of 558.55 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825627
Molecular FormulaC22H28F6N4O4S
Molecular Weight558.55 g/mol
Exact Mass558.17
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CCN(Cc4ccsc4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4S.2C2HF3O2/c1-20-10-17(9-19-20)12-21-6-2-4-18(14-21)5-7-22(15-18)11-16-3-8-23-13-16;2*3-2(4,5)1(6)7/h3,8-10,13H,2,4-7,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyZRLDJKZAVVOUAZ-UHFFFAOYSA-N
XLogP4.24
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155825627) is 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC3(CCN(Cc4ccsc4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZRLDJKZAVVOUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.2C2HF3O2/c1-20-10-17(9-19-20)12-21-6-2-4-18(14-21)5-7-22(15-18)11-16-3-8-23-13-16;2*3-2(4,5)1(6)7/h3,8-10,13H,2,4-7,11-12,14-15H2,1H3;2*(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).